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Density functional calculations with simulated annealing - isomers of S7X [X = O, S, Se], Se8, O8 (1990)

Jones, R. O. ; Hohl, D.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 38 (1990), S. 141-151

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Density functional calculations - with a local density approximation for the exchange and correlation energy - provide a numerically efficient method for determining total energy variations in molecules. Coupled with molecular dynamics techniques such as simulated annealing, they provide a scheme for probing large regions of configuration space in molecules. We outline the main features of the method and apply it to different ring isomers of S7O, S8, S7Se, Se8, and O8.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560382417

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